N-(cyclohexen-1-ylmethyl)-3,3-difluorocyclobutane-1-carboxamide

C12H17F2NO — CID 126793754

IUPACN-(cyclohexen-1-ylmethyl)-3,3-difluorocyclobutane-1-carboxamide
SMILESO=C(NCC1=CCCCC1)C1CC(F)(F)C1
InChIInChI=1S/C12H17F2NO/c13-12(14)6-10(7-12)11(16)15-8-9-4-2-1-3-5-9/h4,10H,1-3,5-8H2,(H,15,16)
InChIKeyGSZHBUNISNUVKD-UHFFFAOYSA-N
MW229.27 g/mol
LogP2.65
Rot. Bonds3

About N-(cyclohexen-1-ylmethyl)-3,3-difluorocyclobutane-1-carboxamide

N-(cyclohexen-1-ylmethyl)-3,3-difluorocyclobutane-1-carboxamide (PubChem CID 126793754) has the molecular formula C12H17F2NO and a molecular weight of 229.27 g/mol. Its IUPAC name is N-(cyclohexen-1-ylmethyl)-3,3-difluorocyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-(cyclohexen-1-ylmethyl)-3,3-difluorocyclobutane-1-carboxamide
PubChem CID126793754
Molecular FormulaC12H17F2NO
Molecular Weight229.27 g/mol
Exact Mass229.13
IUPAC NameN-(cyclohexen-1-ylmethyl)-3,3-difluorocyclobutane-1-carboxamide
SMILESO=C(NCC1=CCCCC1)C1CC(F)(F)C1
InChIInChI=1S/C12H17F2NO/c13-12(14)6-10(7-12)11(16)15-8-9-4-2-1-3-5-9/h4,10H,1-3,5-8H2,(H,15,16)
InChIKeyGSZHBUNISNUVKD-UHFFFAOYSA-N
XLogP2.65
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.27
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(cyclohexen-1-ylmethyl)-3,3-difluorocyclobutane-1-carboxamide?
The IUPAC name of N-(cyclohexen-1-ylmethyl)-3,3-difluorocyclobutane-1-carboxamide (CID 126793754) is N-(cyclohexen-1-ylmethyl)-3,3-difluorocyclobutane-1-carboxamide.
What is the SMILES notation for N-(cyclohexen-1-ylmethyl)-3,3-difluorocyclobutane-1-carboxamide?
The canonical SMILES for N-(cyclohexen-1-ylmethyl)-3,3-difluorocyclobutane-1-carboxamide is O=C(NCC1=CCCCC1)C1CC(F)(F)C1.
What is the InChIKey of N-(cyclohexen-1-ylmethyl)-3,3-difluorocyclobutane-1-carboxamide?
The InChIKey is GSZHBUNISNUVKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NO/c13-12(14)6-10(7-12)11(16)15-8-9-4-2-1-3-5-9/h4,10H,1-3,5-8H2,(H,15,16).
What are the key properties of N-(cyclohexen-1-ylmethyl)-3,3-difluorocyclobutane-1-carboxamide?
N-(cyclohexen-1-ylmethyl)-3,3-difluorocyclobutane-1-carboxamide has a molecular weight of 229.27 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexen-1-ylmethyl)-3,3-difluorocyclobutane-1-carboxamide is sourced from PubChem (CID 126793754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).